1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

C17H23N5O2 — CID 95134936

IUPAC1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc([C@@H](NC(=O)N[C@H](C)c2nncn2C)C2CC2)cc1
InChIInChI=1S/C17H23N5O2/c1-11(16-21-18-10-22(16)2)19-17(23)20-15(12-4-5-12)13-6-8-14(24-3)9-7-13/h6-12,15H,4-5H2,1-3H3,(H2,19,20,23)/t11-,15+/m1/s1
InChIKeyVQWWFZHAGMUPTR-ABAIWWIYSA-N
MW329.40 g/mol
LogP2.34
Rot. Bonds6

About 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea

1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 95134936) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID95134936
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCOc1ccc([C@@H](NC(=O)N[C@H](C)c2nncn2C)C2CC2)cc1
InChIInChI=1S/C17H23N5O2/c1-11(16-21-18-10-22(16)2)19-17(23)20-15(12-4-5-12)13-6-8-14(24-3)9-7-13/h6-12,15H,4-5H2,1-3H3,(H2,19,20,23)/t11-,15+/m1/s1
InChIKeyVQWWFZHAGMUPTR-ABAIWWIYSA-N
XLogP2.34
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea with MolForge

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Related Compounds

1-[(R)-cyclopropyl(phenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94047977
1-[(2S)-4-(4-methoxyphenyl)butan-2-yl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95192101
1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(4-ethyl-1,2,4-triazol-3-yl)methyl]urea
CID 94028869
N-[cyclopropyl-(4-methoxyphenyl)methyl]-2-methylpropanamide
CID 60701189
4-(4-methoxyphenyl)-N-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126891
4-(4-methoxyphenyl)-N-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperazine-1-carboxamide
CID 95126890
N-[cyclopropyl-(4-methoxyphenyl)methyl]acetamide
CID 60701170
N-[(R)-cyclopropyl-(4-methoxyphenyl)methyl]-8-propan-2-yl-[1,2,4]triazolo[4,3-b]pyridazine-6-carboxamide
CID 92626871
1-[(1R)-1-(4-ethoxy-3-methoxyphenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 94119994
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 95133756
1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-3-[1-(2-propan-2-yloxyphenyl)ethyl]urea
CID 53499488
1-tert-butyl-3-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea
CID 115585810

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea (CID 95134936) is 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is COc1ccc([C@@H](NC(=O)N[C@H](C)c2nncn2C)C2CC2)cc1.
What is the InChIKey of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is VQWWFZHAGMUPTR-ABAIWWIYSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-11(16-21-18-10-22(16)2)19-17(23)20-15(12-4-5-12)13-6-8-14(24-3)9-7-13/h6-12,15H,4-5H2,1-3H3,(H2,19,20,23)/t11-,15+/m1/s1.
What are the key properties of 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea?
1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 329.40 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-cyclopropyl-(4-methoxyphenyl)methyl]-3-[(1R)-1-(4-methyl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 95134936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).